methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate

C12H12F2N2O2 — CID 166609513

IUPACmethyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C12H12F2N2O2/c1-18-12(17)10(15)2-6-5-16-11-4-9(14)8(13)3-7(6)11/h3-5,10,16H,2,15H2,1H3
InChIKeyPMEWOTIPJSMTLA-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate

methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate (PubChem CID 166609513) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
PubChem CID166609513
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C12H12F2N2O2/c1-18-12(17)10(15)2-6-5-16-11-4-9(14)8(13)3-7(6)11/h3-5,10,16H,2,15H2,1H3
InChIKeyPMEWOTIPJSMTLA-UHFFFAOYSA-N
XLogP1.49
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate
CID 166609541
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510
methyl 2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 68973813
methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 68973815

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate (CID 166609513) is methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate is COC(=O)C(N)Cc1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate?
The InChIKey is PMEWOTIPJSMTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-18-12(17)10(15)2-6-5-16-11-4-9(14)8(13)3-7(6)11/h3-5,10,16H,2,15H2,1H3.
What are the key properties of methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate?
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate has a molecular weight of 254.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 166609513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).